5-(piperidine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 448406
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C1CCNCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1CCNCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(22-12-15-3-1-2-6-21-15)17-11-16-13-24(9-10-25(16)23-17)19(27)14-4-7-20-8-5-14/h1-3,6,11,14,20H,4-5,7-10,12-13H2,(H,22,26)
• InChIKey: ZXRVSMBMILSNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(piperidine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(piperidin-4-ylcarbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7740502
• LogD (pH = 7.4): -3.1718717
• Log P: -0.5301097
• 摩尔折射率: 111.652 cm^3
• 极化性: 38.38896 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -0.61
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4